N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 371691
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1(Cc2ccc(cc2)OC)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C23H29ClN2O3/c1-28-20-9-5-18(6-10-20)16-26-13-3-4-17(15-26)7-12-23(27)25-19-8-11-22(29-2)21(24)14-19/h5-6,8-11,14,17H,3-4,7,12-13,15-16H2,1-2H3,(H,25,27)
• InChIKey: USXFBWXBMWBADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.4262705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3654516
• LogD (pH = 7.4): 3.0567572
• Log P: 4.421881
• 摩尔折射率: 118.0902 cm^3
• 极化性: 45.40772 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6